6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethyl)benzotriazole;3-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyrazine

C30H20F12N8O3 — CID 142449953

IUPAC6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethyl)benzotriazole;3-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyrazine
SMILESCOCc1cc(OC(F)(F)F)ccc1-c1ccc2nnn(CC(F)(F)F)c2c1.FC(F)(F)Cn1nnc2ncc(-c3ccc(OC(F)(F)F)cc3)nc21
InChIInChI=1S/C17H13F6N3O2.C13H7F6N5O/c1-27-8-11-6-12(28-17(21,22)23)3-4-13(11)10-2-5-14-15(7-10)26(25-24-14)9-16(18,19)20;14-12(15,16)6-24-11-10(22-23-24)20-5-9(21-11)7-1-3-8(4-2-7)25-13(17,18)19/h2-7H,8-9H2,1H3;1-5H,6H2
InChIKeyXVPUSOHFKAPTKM-UHFFFAOYSA-N
MW768.52 g/mol
LogP8.05
Rot. Bonds8

About 6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethyl)benzotriazole;3-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyrazine

6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethyl)benzotriazole;3-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyrazine (PubChem CID 142449953) has the molecular formula C30H20F12N8O3 and a molecular weight of 768.52 g/mol. Its IUPAC name is 6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethyl)benzotriazole;3-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyrazine.

Molecular Properties

Compound Name6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethyl)benzotriazole;3-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyrazine
PubChem CID142449953
Molecular FormulaC30H20F12N8O3
Molecular Weight768.52 g/mol
Exact Mass768.15
IUPAC Name6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethyl)benzotriazole;3-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyrazine
SMILESCOCc1cc(OC(F)(F)F)ccc1-c1ccc2nnn(CC(F)(F)F)c2c1.FC(F)(F)Cn1nnc2ncc(-c3ccc(OC(F)(F)F)cc3)nc21
InChIInChI=1S/C17H13F6N3O2.C13H7F6N5O/c1-27-8-11-6-12(28-17(21,22)23)3-4-13(11)10-2-5-14-15(7-10)26(25-24-14)9-16(18,19)20;14-12(15,16)6-24-11-10(22-23-24)20-5-9(21-11)7-1-3-8(4-2-7)25-13(17,18)19/h2-7H,8-9H2,1H3;1-5H,6H2
InChIKeyXVPUSOHFKAPTKM-UHFFFAOYSA-N
XLogP8.05
TPSA114.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.52
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethyl)benzotriazole;3-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyrazine with MolForge

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Related Compounds

3-(4-fluoro-3-methoxyphenyl)-7-(2-methyl-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879520
4-(azetidin-1-yl)-5-[5-(4-methoxy-2-methylphenyl)-1-methyl-1H-pyrazol-4-yl]-7-methylimidazo[5,1-f][1,2,4]triazine
CID 68181883
2-Ethyl-3-(1-methylbutyl)-7-[2-(trifluoromethyl)-4-methoxyphenyl]-3H-imidazo[4,5-b]pyridine
CID 44458682
2-(2,3-Difluorophenyl)-5-[[6-[4-propoxy-2-(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]imidazo[4,5-d]pyridazine
CID 44216905
(8R)-8-[4-fluoro-2-(methoxymethyl)phenyl]-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 57609156
2-(2,3-Difluorophenyl)-5-[[5-[4-propoxy-2-(trifluoromethyl)phenyl]pyrazin-2-yl]methyl]imidazo[4,5-d]pyridazine
CID 57857990
CID 67607112
CID 67607112
CID 70227534
CID 70227534
1-[2-[4-(6-Methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea
CID 118596638
1-[2-(4-Imidazo[1,2-a]pyridin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea
CID 118596745
5-(3-methoxyphenyl)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-2-amine;hydrochloride
CID 44532879
5-(4-Fluorophenyl)-3-[(4-methoxyphenyl)methyl]triazolo[4,5-b]pyrazine
CID 70677399

Frequently Asked Questions

What is the IUPAC name of 6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethyl)benzotriazole;3-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyrazine?
The IUPAC name of 6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethyl)benzotriazole;3-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyrazine (CID 142449953) is 6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethyl)benzotriazole;3-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyrazine.
What is the SMILES notation for 6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethyl)benzotriazole;3-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyrazine?
The canonical SMILES for 6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethyl)benzotriazole;3-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyrazine is COCc1cc(OC(F)(F)F)ccc1-c1ccc2nnn(CC(F)(F)F)c2c1.FC(F)(F)Cn1nnc2ncc(-c3ccc(OC(F)(F)F)cc3)nc21.
What is the InChIKey of 6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethyl)benzotriazole;3-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyrazine?
The InChIKey is XVPUSOHFKAPTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6N3O2.C13H7F6N5O/c1-27-8-11-6-12(28-17(21,22)23)3-4-13(11)10-2-5-14-15(7-10)26(25-24-14)9-16(18,19)20;14-12(15,16)6-24-11-10(22-23-24)20-5-9(21-11)7-1-3-8(4-2-7)25-13(17,18)19/h2-7H,8-9H2,1H3;1-5H,6H2.
What are the key properties of 6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethyl)benzotriazole;3-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyrazine?
6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethyl)benzotriazole;3-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyrazine has a molecular weight of 768.52 g/mol, XLogP of 8.05, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethyl)benzotriazole;3-(2,2,2-trifluoroethyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyrazine is sourced from PubChem (CID 142449953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).